Detailed information for compound 1586738

Basic information

Technical information
  • TDR Targets ID: 1586738
  • Name: N-(3-chloro-4-fluorophenyl)-4-pyridin-2-ylpip erazine-1-carbothioamide
  • MW: 350.841 | Formula: C16H16ClFN4S
  • H donors: 1 H acceptors: 1 LogP: 3.29 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(N1CCN(CC1)c1ccccn1)Nc1ccc(c(c1)Cl)F
  • InChi: 1S/C16H16ClFN4S/c17-13-11-12(4-5-14(13)18)20-16(23)22-9-7-21(8-10-22)15-3-1-2-6-19-15/h1-6,11H,7-10H2,(H,20,23)
  • InChiKey: HTDYNFXZIOKZEV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3-chloro-4-fluoro-phenyl)-4-(2-pyridyl)piperazine-1-carbothioamide
  • N-(3-chloro-4-fluorophenyl)-4-(2-pyridyl)-1-piperazinecarbothioamide
  • N-(3-chloro-4-fluoro-phenyl)-4-pyridin-2-yl-piperazine-1-carbothioamide
  • MLS001180904
  • N-(3-chloro-4-fluorophenyl)-4-(2-pyridinyl)-1-piperazinecarbothioamide
  • SMR000476954
  • STK207229

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypoxia-induced factor 1 0.0183 0.0043 0.0043
Onchocerca volvulus 0.0199 0.0102 0.0201
Brugia malayi acyl carrier protein, mitochondrial precursor, putative 0.0199 0.0102 0.0102
Loa Loa (eye worm) acyl carrier protein 0.0199 0.0102 0.0102
Mycobacterium ulcerans polyketide synthase MbtD 0.0199 0.0102 0.0102
Leishmania major telomerase reverse transcriptase, putative 0.0279 0.0394 0.0296
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0464 0.1076 0.0984
Mycobacterium tuberculosis Conserved hypothetical protein 0.0644 0.1739 0.1739
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0199 0.0102 0.0102
Mycobacterium ulcerans polyketide synthase 0.0199 0.0102 0.0102
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 0.289 1 1
Schistosoma mansoni hypothetical protein 0.0199 0.0102 0.0102
Mycobacterium ulcerans hypothetical protein 0.0199 0.0102 0.0102
Treponema pallidum nitrogen fixation protein (rnfC) 0.0644 0.1739 1
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtE 0.0199 0.0102 0.0102
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0199 0.0102 0.0102
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0279 0.0394 0.0296
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0199 0.0102 0.0102
Trypanosoma brucei telomerase reverse transcriptase 0.0279 0.0394 0.0296
Loa Loa (eye worm) acyl carrier protein 0.0199 0.0102 0.0102
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0199 0.0102 0.0102
Chlamydia trachomatis acyl carrier protein 0.0199 0.0102 0.5
Plasmodium vivax telomerase reverse transcriptase, putative 0.0279 0.0394 1
Loa Loa (eye worm) hypothetical protein 0.0198 0.0099 0.0099
Loa Loa (eye worm) hypoxia-induced factor 1 0.0183 0.0043 0.0043
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.289 1 1
Mycobacterium ulcerans polyketide synthase Pks13 0.0199 0.0102 0.0102
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.289 1 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0199 0.0102 0.0102
Giardia lamblia Telomerase catalytic subunit 0.0279 0.0394 0.5
Mycobacterium tuberculosis Acyl carrier protein (ACP) MbtL 0.0199 0.0102 0.0102
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0199 0.0102 0.0102
Mycobacterium ulcerans phenyloxazoline synthase MbtB 0.0199 0.0102 0.0102
Schistosoma mansoni acyl carrier protein 0.0199 0.0102 0.0102
Mycobacterium ulcerans Type I modular polyketide synthase 0.0199 0.0102 0.0102
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0199 0.0102 0.0102
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0199 0.0102 0.0102
Loa Loa (eye worm) hypothetical protein 0.0199 0.0102 0.0102
Mycobacterium ulcerans polyketide synthase 0.0199 0.0102 0.0102
Mycobacterium tuberculosis Probable acyl carrier protein AcpA (ACP) 0.0199 0.0102 0.0102
Mycobacterium ulcerans proteasome PrcA 0.0496 0.1195 0.1195
Mycobacterium ulcerans acyl carrier protein 0.0199 0.0102 0.0102
Onchocerca volvulus Fatty acid synthase homolog 0.0199 0.0102 0.0201
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0199 0.0102 0.0102
Onchocerca volvulus Acyl carrier protein, mitochondrial homolog 0.0199 0.0102 0.0201
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.289 1 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0199 0.0102 0.0102
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0199 0.0102 0.0102
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0464 0.1076 0.0984
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0199 0.0102 0.0102
Mycobacterium ulcerans non-ribosomal peptide synthetase 0.0199 0.0102 0.0102
Mycobacterium ulcerans Type I modular polyketide synthase 0.0199 0.0102 0.0102
Entamoeba histolytica acyl-CoA synthetase, putative 0.0199 0.0102 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0199 0.0102 0.5
Onchocerca volvulus 0.0199 0.0102 0.0201
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0199 0.0102 0.0102
Schistosoma mansoni lipoxygenase 0.0464 0.1076 0.1076
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.289 1 0.5
Plasmodium falciparum telomerase reverse transcriptase 0.0279 0.0394 1
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtF 0.0199 0.0102 0.0102
Toxoplasma gondii RNA-directed DNA polymerase 0.0279 0.0394 1
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.289 1 1
Mycobacterium ulcerans membrane protein ComEA 0.0644 0.1739 0.1739
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0199 0.0102 0.0102
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0199 0.0102 0.0102
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.0496 0.1195 0.1195
Mycobacterium ulcerans NADH dehydrogenase subunit H 0.0637 0.1712 0.1712
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0199 0.0102 0.0102
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0279 0.0394 0.0296
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0199 0.0102 0.0102
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0199 0.0102 0.0102
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0199 0.0102 0.0102
Mycobacterium ulcerans acyl carrier protein 0.0199 0.0102 0.0102
Mycobacterium tuberculosis Meromycolate extension acyl carrier protein AcpM 0.0199 0.0102 0.0102
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.289 1 1
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase I subunit F 0.289 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0199 0.0102 0.0102
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0199 0.0102 0.0102
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0199 0.0102 0.0102
Echinococcus granulosus NADH dehydrogenase subunit 1 0.0637 0.1712 0.1627
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.0199 0.0102 0.0102
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0199 0.0102 0.0102
Mycobacterium ulcerans NADH dehydrogenase I subunit F 0.289 1 1
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.102 0.3123 0.6162
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0199 0.0102 0.0102
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.289 1 1
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.289 1 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0199 0.0102 0.0102
Brugia malayi AMP-binding enzyme family protein 0.0199 0.0102 0.0102
Mycobacterium ulcerans polyketide synthase Pks9 0.0199 0.0102 0.0102
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.289 1 0.5
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0199 0.0102 0.0102
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0199 0.0102 0.0102
Mycobacterium ulcerans acyl-CoA synthetase 0.0199 0.0102 0.0102
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase subunit H 0.0637 0.1712 0.1627
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain H) NuoH (NADH-ubiquinone oxidoreductase chain H) 0.0637 0.1712 0.1712
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0199 0.0102 0.0102
Loa Loa (eye worm) NADH-ubiquinone oxidoreductase 51 kDa subunit 0.289 1 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0199 0.0102 0.0102
Loa Loa (eye worm) phosphopantetheine attachment site family protein 0.0199 0.0102 0.0102
Schistosoma mansoni hypothetical protein 0.0637 0.1712 0.1712
Echinococcus multilocularis NADH dehydrogenase (ubiquinone) flavoprotein 1 0.289 1 1
Mycobacterium leprae probable proteasome (alpha subunit) PrcA 0.0496 0.1195 1
Brugia malayi Telomerase reverse transcriptase 0.0742 0.2097 0.2097
Brugia malayi Phosphopantetheine attachment site family protein 0.0199 0.0102 0.0102
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0199 0.0102 0.0102
Schistosoma mansoni lipoxygenase 0.0324 0.0562 0.0562
Onchocerca volvulus 0.0199 0.0102 0.0201
Brugia malayi hypothetical protein 0.0198 0.0099 0.0099
Brugia malayi AMP-binding enzyme family protein 0.0199 0.0102 0.0102
Mycobacterium ulcerans fatty-acid-CoA ligase FadD9 0.0199 0.0102 0.0102
Mycobacterium ulcerans peptide synthetase Nrp (peptide synthase) 0.0199 0.0102 0.0102
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog 0.1549 0.5068 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0199 0.0102 0.0102

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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